1-Carboxymethyl-4-[4-(methoxy)phenylthiomethyl]-1H-1,2,3-triazole

ID: ALA4790319

PubChem CID: 132186127

Max Phase: Preclinical

Molecular Formula: C12H13N3O3S

Molecular Weight: 279.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(SCc2cn(CC(=O)O)nn2)cc1

Standard InChI:  InChI=1S/C12H13N3O3S/c1-18-10-2-4-11(5-3-10)19-8-9-6-15(14-13-9)7-12(16)17/h2-6H,7-8H2,1H3,(H,16,17)

Standard InChI Key:  SFGQDBPYOAPZGV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   24.9700   -6.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6130   -6.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3007   -6.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0797   -5.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2554   -5.4838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0094   -6.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7248   -6.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4384   -6.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7265   -5.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2510   -6.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5405   -6.2432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.8220   -6.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1145   -6.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3965   -6.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3880   -7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1034   -7.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8185   -7.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6675   -7.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9579   -7.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790319

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 279.32

Molecular Weight (Monoisotopic): 279.0678

AlogP: 1.66

#Rotatable Bonds: 6

Polar Surface Area: 77.24

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.20

CX Basic pKa: 0.20

CX LogP: 1.46

CX LogD: -1.98

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -1.78

References

1. Aizpurua JM,Miranda JI,Irastorza A,Torres E,Eceiza M,Sagartzazu-Aizpurua M,Ferrón P,Aldanondo G,Lasa-Fernández H,Marco-Moreno P,Dadie N,López de Munain A,Vallejo-Illarramendi A.  (2021)  Discovery of a novel family of FKBP12 "reshapers" and their use as calcium modulators in skeletal muscle under nitro-oxidative stress.,  213  [PMID:33493827] [10.1016/j.ejmech.2021.113160]

Source

Source(1):

• Scientific Literature